HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=12164",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=12162",
"results": [
{
"id": "mp-1217878",
"created_at": "2022-09-04T14:47:55.610476Z",
"structure_string": "Tb14 Au51\n1.0\n6.416160 -11.113115 0.000000\n6.416160 11.113115 0.000000\n0.000000 0.000000 9.266478\nTb Au\n14 51\ndirect\n0.461466 0.138754 0.500000 Tb\n0.861246 0.322712 0.500000 Tb\n0.677288 0.538534 0.500000 Tb\n0.536693 0.859711 0.500000 Tb\n0.140289 0.676982 0.500000 Tb\n0.323018 0.463307 0.500000 Tb\n0.114105 0.385300 0.000000 Tb\n0.614700 0.728805 0.000000 Tb\n0.271195 0.885895 0.000000 Tb\n0.882957 0.598928 0.000000 Tb\n0.401072 0.284029 0.000000 Tb\n0.715971 0.117043 0.000000 Tb\n0.000000 0.000000 0.299206 Tb\n0.000000 0.000000 0.700794 Tb\n0.493381 0.116158 0.152364 Au\n0.883842 0.377222 0.152364 Au\n0.622778 0.506619 0.152364 Au\n0.502225 0.883009 0.150738 Au\n0.116991 0.619217 0.150738 Au\n0.380783 0.497775 0.150738 Au\n0.502225 0.883009 0.849262 Au\n0.116991 0.619217 0.849262 Au\n0.380783 0.497775 0.849262 Au\n0.493381 0.116158 0.847636 Au\n0.883842 0.377222 0.847636 Au\n0.622778 0.506619 0.847636 Au\n0.666667 0.333333 0.000000 Au\n0.333333 0.666667 0.000000 Au\n0.103813 0.442332 0.338215 Au\n0.557668 0.661481 0.338215 Au\n0.338519 0.896187 0.338215 Au\n0.895695 0.555704 0.338524 Au\n0.444296 0.339991 0.338524 Au\n0.660009 0.104305 0.338524 Au\n0.895695 0.555704 0.661476 Au\n0.444296 0.339991 0.661476 Au\n0.660009 0.104305 0.661476 Au\n0.103813 0.442332 0.661785 Au\n0.557668 0.661481 0.661785 Au\n0.338519 0.896187 0.661785 Au\n0.193642 0.272343 0.234910 Au\n0.727657 0.921298 0.234910 Au\n0.078702 0.806358 0.234910 Au\n0.807631 0.735390 0.226405 Au\n0.264610 0.072240 0.226405 Au\n0.927760 0.192369 0.226405 Au\n0.807631 0.735390 0.773595 Au\n0.264610 0.072240 0.773595 Au\n0.927760 0.192369 0.773595 Au\n0.193642 0.272343 0.765090 Au\n0.727657 0.921298 0.765090 Au\n0.078702 0.806358 0.765090 Au\n0.666667 0.333333 0.316803 Au\n0.333333 0.666667 0.317303 Au\n0.333333 0.666667 0.682697 Au\n0.666667 0.333333 0.683197 Au\n0.059140 0.235700 0.500000 Au\n0.764300 0.823440 0.500000 Au\n0.176560 0.940860 0.500000 Au\n0.938986 0.761206 0.500000 Au\n0.238794 0.177781 0.500000 Au\n0.822219 0.061014 0.500000 Au\n0.138772 0.113350 0.000000 Au\n0.886650 0.025422 0.000000 Au\n0.974578 0.861228 0.000000 Au\n",
"nsites": 65,
"nelements": 2,
"elements": [
"Tb",
"Au"
],
"chemical_system": "Au-Tb",
"density": 15.41866658629398,
"density_atomic": 0.049187830527894626,
"volume": 1321.4650717953139,
"volume_molar": 12.243151802730594,
"formula_full": "Tb14 Au51",
"formula_reduced": "Tb14Au51",
"formula_anonymous": "A14B51",
"energy": -273.0940945,
"energy_per_atom": -4.201447607692307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.0940945,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0819421,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.506000Z",
"spacegroup": 174
},
{
"id": "mp-1100537",
"created_at": "2022-09-04T14:47:55.616708Z",
"structure_string": "Li9 Mn7 O16\n1.0\n6.061157 0.000000 0.000000\n1.498859 6.328716 0.000000\n2.094514 0.152017 7.734922\nLi Mn O\n9 7 16\ndirect\n0.934882 0.877467 0.369088 Li\n0.682307 0.369200 0.878203 Li\n0.440530 0.874970 0.374342 Li\n0.806062 0.630893 0.125381 Li\n0.559470 0.125030 0.625658 Li\n0.317693 0.630800 0.121797 Li\n0.193938 0.369107 0.874619 Li\n0.065118 0.122533 0.630912 Li\n0.500000 0.000000 0.000000 Li\n0.874266 0.751809 0.755231 Mn\n0.000000 0.000000 0.000000 Mn\n0.617978 0.249232 0.243259 Mn\n0.382022 0.750768 0.756741 Mn\n0.125734 0.248191 0.244769 Mn\n0.250038 0.499840 0.499566 Mn\n0.749962 0.500160 0.500434 Mn\n0.156127 0.795244 0.572568 O\n0.893541 0.295488 0.060697 O\n0.644569 0.800666 0.565720 O\n0.015965 0.547332 0.317803 O\n0.810512 0.041525 0.829380 O\n0.519939 0.546884 0.313448 O\n0.397939 0.306776 0.081280 O\n0.271035 0.044468 0.817220 O\n0.728965 0.955532 0.182780 O\n0.480061 0.453116 0.686552 O\n0.189488 0.958475 0.170620 O\n0.602061 0.693224 0.918720 O\n0.355431 0.199334 0.434280 O\n0.106459 0.704512 0.939303 O\n0.984035 0.452668 0.682197 O\n0.843873 0.204756 0.427432 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.9345333324179186,
"density_atomic": 0.10785068280887372,
"volume": 296.7065128063066,
"volume_molar": 5.583776201651003,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -228.72787526,
"energy_per_atom": -7.147746101875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.05987526,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0007178,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.643000Z",
"spacegroup": 2
},
{
"id": "mp-1100441",
"created_at": "2022-09-04T14:47:55.617240Z",
"structure_string": "Cr1 Cu1 B1\n1.0\n0.000000 2.538226 2.538226\n2.538226 0.000000 2.538226\n2.538226 2.538226 0.000000\nCr Cu B\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cu\n0.250000 0.250000 0.250000 B\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Cr",
"Cu",
"B"
],
"chemical_system": "B-Cr-Cu",
"density": 6.415258164244951,
"density_atomic": 0.09172767670165566,
"volume": 32.705505119872406,
"volume_molar": 6.56523851529241,
"formula_full": "Cr1 Cu1 B1",
"formula_reduced": "CrCuB",
"formula_anonymous": "ABC",
"energy": -19.86999094,
"energy_per_atom": -6.623330313333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.86999094,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9994674,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.064000Z",
"spacegroup": 216
},
{
"id": "mp-1074714",
"created_at": "2022-09-04T14:47:55.618433Z",
"structure_string": "Mg4 Si2\n1.0\n2.229742 -4.151212 0.000000\n2.229742 4.151212 0.000000\n0.000000 0.000000 6.122711\nMg Si\n4 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.678804 0.321196 0.750000 Mg\n0.321196 0.678804 0.250000 Mg\n0.652450 0.347550 0.250000 Si\n0.347550 0.652450 0.750000 Si\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.2472205225643727,
"density_atomic": 0.05293561542849379,
"volume": 113.34523933333483,
"volume_molar": 11.376349762353847,
"formula_full": "Mg4 Si2",
"formula_reduced": "Mg2Si",
"formula_anonymous": "AB2",
"energy": -17.03086391,
"energy_per_atom": -2.8384773183333336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.17286391,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001472,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.767000Z",
"spacegroup": 63
},
{
"id": "mp-1120750",
"created_at": "2022-09-04T14:47:55.631382Z",
"structure_string": "In6 Ga2 N8\n1.0\n3.485735 -6.037470 0.000000\n3.485735 6.037470 0.000000\n0.000000 0.000000 5.668100\nIn Ga N\n6 2 8\ndirect\n0.339219 0.169610 0.999080 In\n0.830390 0.660781 0.999080 In\n0.830390 0.169610 0.999080 In\n0.169610 0.830390 0.499080 In\n0.169610 0.339219 0.499080 In\n0.660781 0.830390 0.499080 In\n0.333333 0.666667 0.999384 Ga\n0.666667 0.333333 0.499384 Ga\n0.353920 0.176960 0.385769 N\n0.823040 0.646080 0.385769 N\n0.823040 0.176960 0.385769 N\n0.333333 0.666667 0.346069 N\n0.666667 0.333333 0.846069 N\n0.176960 0.823040 0.885769 N\n0.176960 0.353920 0.885769 N\n0.646080 0.823040 0.885769 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"In",
"Ga",
"N"
],
"chemical_system": "Ga-In-N",
"density": 6.545583620728679,
"density_atomic": 0.06706611207140517,
"volume": 238.57056128383928,
"volume_molar": 8.97940938277179,
"formula_full": "In6 Ga2 N8",
"formula_reduced": "In3GaN4",
"formula_anonymous": "AB3C4",
"energy": -92.48641519,
"energy_per_atom": -5.780400949375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.59841519,
"band_gap": 0.2461999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0085973,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.912000Z",
"spacegroup": 186
},
{
"id": "mp-764883",
"created_at": "2022-09-04T14:47:55.634594Z",
"structure_string": "Fe8 O14 F2\n1.0\n4.647101 0.000000 0.000000\n0.000000 6.003232 0.000000\n0.000000 0.064353 9.265930\nFe O F\n8 14 2\ndirect\n0.003275 0.377127 0.871329 Fe\n0.025533 0.874181 0.882237 Fe\n0.982348 0.382126 0.379280 Fe\n0.987626 0.868422 0.381778 Fe\n0.482348 0.617874 0.620720 Fe\n0.487626 0.131578 0.618222 Fe\n0.503275 0.622873 0.128671 Fe\n0.525533 0.125819 0.117763 Fe\n0.784578 0.627095 0.477139 O\n0.802063 0.125650 0.469471 O\n0.823077 0.625916 0.970246 O\n0.825995 0.124586 0.967273 O\n0.679542 0.377146 0.719618 O\n0.695954 0.371961 0.221697 O\n0.694602 0.875726 0.221331 O\n0.284578 0.372905 0.522861 O\n0.302063 0.874350 0.530529 O\n0.323077 0.374084 0.029754 O\n0.325995 0.875414 0.032727 O\n0.195954 0.628039 0.778303 O\n0.194602 0.124274 0.778669 O\n0.179542 0.622854 0.280382 O\n0.695406 0.877791 0.724484 F\n0.195406 0.122209 0.275516 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.552866740823909,
"density_atomic": 0.09284424476721309,
"volume": 258.4974444046028,
"volume_molar": 6.4862833179366355,
"formula_full": "Fe8 O14 F2",
"formula_reduced": "Fe4O7F",
"formula_anonymous": "AB4C7",
"energy": -175.85088285,
"energy_per_atom": -7.32712011875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.26088285,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.1387561,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.650000Z",
"spacegroup": 4
},
{
"id": "mp-1207048",
"created_at": "2022-09-04T14:47:56.050392Z",
"structure_string": "Tm2 Ti1 Ge2\n1.0\n2.984366 0.000000 0.000000\n0.000000 2.984366 0.000000\n0.000000 0.000000 14.221935\nTm Ti Ge\n2 1 2\ndirect\n0.500000 0.500000 0.622024 Tm\n0.500000 0.500000 0.377976 Tm\n0.500000 0.500000 0.000000 Ti\n0.500000 0.500000 0.177956 Ge\n0.500000 0.500000 0.822044 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Tm",
"Ti",
"Ge"
],
"chemical_system": "Ge-Ti-Tm",
"density": 6.961348460590186,
"density_atomic": 0.03947363743558599,
"volume": 126.66681676243081,
"volume_molar": 15.256108003289716,
"formula_full": "Tm2 Ti1 Ge2",
"formula_reduced": "Tm2TiGe2",
"formula_anonymous": "AB2C2",
"energy": -23.16171642,
"energy_per_atom": -4.632343284,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.16171642,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0913044,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.888000Z",
"spacegroup": 123
},
{
"id": "mp-1020645",
"created_at": "2022-09-04T14:47:55.640153Z",
"structure_string": "Na8 N1 O3\n1.0\n5.654071 0.000000 0.000000\n0.000000 5.654071 0.000000\n0.000000 0.000000 5.654071\nNa N O\n8 1 3\ndirect\n0.252610 0.252610 0.252610 Na\n0.747390 0.747390 0.252610 Na\n0.747390 0.252610 0.747390 Na\n0.252610 0.747390 0.747390 Na\n0.252610 0.252610 0.747390 Na\n0.747390 0.747390 0.747390 Na\n0.747390 0.252610 0.252610 Na\n0.252610 0.747390 0.252610 Na\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Na",
"N",
"O"
],
"chemical_system": "N-Na-O",
"density": 2.2592514416454987,
"density_atomic": 0.06638920571592799,
"volume": 180.7522754730138,
"volume_molar": 9.070963713239873,
"formula_full": "Na8 N1 O3",
"formula_reduced": "Na8NO3",
"formula_anonymous": "AB3C8",
"energy": -45.25993145,
"energy_per_atom": -3.771660954166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.83793145,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0013023,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.045000Z",
"spacegroup": 221
},
{
"id": "mp-780169",
"created_at": "2022-09-04T14:47:55.643175Z",
"structure_string": "Hf12 N12 O6\n1.0\n3.265844 0.000000 0.000000\n0.000000 8.109785 0.000000\n0.000000 2.063789 13.632566\nHf N O\n12 12 6\ndirect\n0.500000 0.820757 0.006604 Hf\n0.500000 0.455930 0.118634 Hf\n0.000000 0.818919 0.221827 Hf\n0.000000 0.180830 0.283859 Hf\n0.500000 0.508677 0.387975 Hf\n0.500000 0.866913 0.433982 Hf\n0.000000 0.115035 0.575047 Hf\n0.000000 0.483048 0.616093 Hf\n0.500000 0.815386 0.719885 Hf\n0.500000 0.177549 0.781597 Hf\n0.000000 0.547103 0.880192 Hf\n0.000000 0.190679 0.982252 Hf\n0.500000 0.682189 0.180560 N\n0.500000 0.348800 0.282835 N\n0.500000 0.992920 0.267219 N\n0.000000 0.708692 0.373215 N\n0.500000 0.300829 0.627626 N\n0.500000 0.955352 0.569299 N\n0.000000 0.010577 0.728903 N\n0.000000 0.648244 0.714947 N\n0.000000 0.319196 0.818188 N\n0.500000 0.058374 0.929366 N\n0.500000 0.722065 0.873239 N\n0.500000 0.383956 0.975616 N\n0.000000 0.622973 0.032839 O\n0.000000 0.284180 0.131294 O\n0.000000 0.940033 0.071648 O\n0.000000 0.043118 0.424025 O\n0.000000 0.377882 0.460251 O\n0.500000 0.619792 0.530984 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Hf",
"N",
"O"
],
"chemical_system": "Hf-N-O",
"density": 11.065079461319002,
"density_atomic": 0.08308810789080977,
"volume": 361.0625005376762,
"volume_molar": 7.247897337984872,
"formula_full": "Hf12 N12 O6",
"formula_reduced": "Hf2N2O",
"formula_anonymous": "AB2C2",
"energy": -322.86936333,
"energy_per_atom": -10.762312111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.41536333,
"band_gap": 1.0450999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013821,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.065000Z",
"spacegroup": 6
},
{
"id": "mp-1216417",
"created_at": "2022-09-04T14:47:55.665620Z",
"structure_string": "U2 Co2 Ni2 Ge4\n1.0\n4.100888 0.000000 0.000000\n0.000000 4.100888 0.000000\n0.000000 0.000000 9.595328\nU Co Ni Ge\n2 2 2 4\ndirect\n0.000000 0.500000 0.247180 U\n0.500000 0.000000 0.752820 U\n0.000000 0.500000 0.625461 Co\n0.500000 0.000000 0.374539 Co\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ge\n0.500000 0.500000 0.500000 Ge\n0.000000 0.500000 0.866991 Ge\n0.500000 0.000000 0.133009 Ge\n",
"nsites": 10,
"nelements": 4,
"elements": [
"U",
"Co",
"Ni",
"Ge"
],
"chemical_system": "Co-Ge-Ni-U",
"density": 10.309681908063158,
"density_atomic": 0.061970408408800484,
"volume": 161.36734058670314,
"volume_molar": 9.717768390799872,
"formula_full": "U2 Co2 Ni2 Ge4",
"formula_reduced": "UCoNiGe2",
"formula_anonymous": "ABCD2",
"energy": -70.58291648,
"energy_per_atom": -7.058291647999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.58291648,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8010044,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.763000Z",
"spacegroup": 129
},
{
"id": "mp-777886",
"created_at": "2022-09-04T14:47:55.674446Z",
"structure_string": "Li32 Mn3 Cr13 O48\n1.0\n-5.015789 0.000000 0.000000\n-0.064724 -8.717362 0.000000\n1.569263 2.718853 19.197843\nLi Mn Cr O\n32 3 13 48\ndirect\n0.989502 0.167827 0.249646 Li\n0.873676 0.374089 0.374990 Li\n0.748260 0.249690 0.999374 Li\n0.739527 0.918948 0.000108 Li\n0.996334 0.168822 0.749663 Li\n0.755866 0.580116 0.499747 Li\n0.874501 0.376209 0.874942 Li\n0.754486 0.249651 0.499967 Li\n0.739118 0.919786 0.500374 Li\n0.623376 0.123049 0.124985 Li\n0.758456 0.581253 0.000011 Li\n0.508349 0.330525 0.250616 Li\n0.623087 0.123271 0.625140 Li\n0.499242 0.000510 0.249942 Li\n0.490702 0.669302 0.250283 Li\n0.504173 0.330708 0.749843 Li\n0.374777 0.875132 0.375002 Li\n0.500578 0.000081 0.750126 Li\n0.250960 0.750306 0.000242 Li\n0.489499 0.668347 0.750007 Li\n0.244156 0.420797 0.999911 Li\n0.374748 0.874760 0.874911 Li\n0.259542 0.079747 0.500006 Li\n0.249448 0.751077 0.500149 Li\n0.125612 0.626389 0.124800 Li\n0.243645 0.420299 0.500215 Li\n0.011034 0.832255 0.250325 Li\n0.258283 0.078213 0.999443 Li\n0.124326 0.624866 0.624663 Li\n0.002599 0.500677 0.250666 Li\n0.010018 0.830665 0.750078 Li\n0.999570 0.501264 0.749699 Li\n0.374923 0.541902 0.374843 Mn\n0.376241 0.208085 0.875627 Mn\n0.128131 0.292655 0.625734 Mn\n0.867404 0.705752 0.374468 Cr\n0.880949 0.037962 0.375310 Cr\n0.868669 0.712108 0.874252 Cr\n0.882263 0.044914 0.875508 Cr\n0.626939 0.786814 0.124598 Cr\n0.625280 0.451895 0.124628 Cr\n0.624833 0.786789 0.624352 Cr\n0.624772 0.453569 0.624918 Cr\n0.372065 0.212454 0.375277 Cr\n0.374550 0.537348 0.874778 Cr\n0.118322 0.962059 0.124813 Cr\n0.129683 0.297689 0.126244 Cr\n0.119536 0.961995 0.625001 Cr\n0.968050 0.107251 0.069649 O\n0.918820 0.784733 0.068318 O\n0.936265 0.422734 0.067272 O\n0.966176 0.107845 0.569449 O\n0.829128 0.964346 0.181159 O\n0.815892 0.326042 0.183218 O\n0.919526 0.785762 0.568350 O\n0.932602 0.426871 0.567765 O\n0.782885 0.641420 0.180321 O\n0.718555 0.852033 0.318578 O\n0.829925 0.963910 0.681262 O\n0.823858 0.322728 0.682067 O\n0.675765 0.533600 0.318641 O\n0.672929 0.176613 0.317758 O\n0.780497 0.640628 0.680777 O\n0.717460 0.856613 0.818869 O\n0.464644 0.603300 0.069180 O\n0.568323 0.713910 0.430389 O\n0.576026 0.074008 0.432213 O\n0.669397 0.534976 0.818468 O\n0.676974 0.176193 0.818400 O\n0.424195 0.927675 0.067446 O\n0.438770 0.288681 0.068753 O\n0.538836 0.396812 0.431194 O\n0.466409 0.605043 0.568784 O\n0.578434 0.712891 0.931037 O\n0.567948 0.072258 0.932349 O\n0.325721 0.824326 0.181950 O\n0.312959 0.462785 0.181710 O\n0.423170 0.928439 0.567359 O\n0.429172 0.287233 0.569385 O\n0.537897 0.390603 0.931147 O\n0.285667 0.147540 0.181147 O\n0.213912 0.358136 0.319302 O\n0.326689 0.825078 0.681877 O\n0.315709 0.464453 0.681145 O\n0.181383 0.677793 0.317756 O\n0.169763 0.035908 0.318575 O\n0.290282 0.146716 0.681402 O\n0.212583 0.354943 0.819468 O\n0.073143 0.574061 0.431606 O\n0.081386 0.214919 0.431475 O\n0.172239 0.677127 0.817495 O\n0.182512 0.036545 0.819342 O\n0.032178 0.894520 0.431134 O\n0.078653 0.574141 0.932247 O\n0.073778 0.215663 0.931327 O\n0.030903 0.897574 0.931259 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.621798531089652,
"density_atomic": 0.11436534848521439,
"volume": 839.4150961942049,
"volume_molar": 5.265704026406711,
"formula_full": "Li32 Mn3 Cr13 O48",
"formula_reduced": "Li32Mn3Cr13O48",
"formula_anonymous": "A3B13C32D48",
"energy": -665.89571582,
"energy_per_atom": -6.936413706458333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -601.92871582,
"band_gap": 0.9782000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.2724975,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.430000Z",
"spacegroup": 1
},
{
"id": "mp-997591",
"created_at": "2022-09-04T14:47:55.675589Z",
"structure_string": "Cs1 Na7 Ta8 O24\n1.0\n8.003384 0.000000 0.000000\n0.000000 8.003384 0.000000\n0.000000 0.000000 8.003384\nCs Na Ta O\n1 7 8 24\ndirect\n0.000000 0.000000 0.000000 Cs\n0.000000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.251860 0.251860 0.251860 Ta\n0.251860 0.251860 0.748140 Ta\n0.251860 0.748140 0.251860 Ta\n0.251860 0.748140 0.748140 Ta\n0.748140 0.251860 0.251860 Ta\n0.748140 0.251860 0.748140 Ta\n0.748140 0.748140 0.251860 Ta\n0.748140 0.748140 0.748140 Ta\n0.257004 0.000000 0.257004 O\n0.257004 0.000000 0.742996 O\n0.252032 0.500000 0.252032 O\n0.252032 0.500000 0.747968 O\n0.742996 0.000000 0.257004 O\n0.742996 0.000000 0.742996 O\n0.747968 0.500000 0.252032 O\n0.747968 0.500000 0.747968 O\n0.000000 0.257004 0.257004 O\n0.000000 0.257004 0.742996 O\n0.000000 0.742996 0.257004 O\n0.000000 0.742996 0.742996 O\n0.500000 0.252032 0.252032 O\n0.500000 0.252032 0.747968 O\n0.500000 0.747968 0.252032 O\n0.500000 0.747968 0.747968 O\n0.257004 0.257004 0.000000 O\n0.252032 0.252032 0.500000 O\n0.257004 0.742996 0.000000 O\n0.252032 0.747968 0.500000 O\n0.742996 0.257004 0.000000 O\n0.747968 0.252032 0.500000 O\n0.742996 0.742996 0.000000 O\n0.747968 0.747968 0.500000 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Cs",
"Na",
"Ta",
"O"
],
"chemical_system": "Cs-Na-O-Ta",
"density": 6.88445103928726,
"density_atomic": 0.07802594318887579,
"volume": 512.6500028736958,
"volume_molar": 7.718126194799502,
"formula_full": "Cs1 Na7 Ta8 O24",
"formula_reduced": "CsNa7Ta8O24",
"formula_anonymous": "AB7C8D24",
"energy": -344.43100415,
"energy_per_atom": -8.610775103749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -327.94300415,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0508587,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.988000Z",
"spacegroup": 221
}
]
}